Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 23:40:03 UTC |
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Updated at | 2022-09-09 23:40:03 UTC |
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NP-MRD ID | NP0292231 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 27-hydroxy-15-(hydroxymethyl)-9-methyl-7,12,20,25,28-pentaoxaspiro[hexacyclo[21.4.3.1⁸,¹¹.0¹,²⁴.0⁹,¹⁸.0¹³,¹⁸]hentriacontane-10,2'-oxirane]-4,14,22-triene-6,21,26-trione |
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Description | 27-Hydroxy-15-(hydroxymethyl)-9-methyl-7,12,20,25,28-pentaoxaspiro[hexacyclo[21.4.3.1⁸,¹¹.0¹,²⁴.0⁹,¹⁸.0¹³,¹⁸]Hentriacontane-10,2'-oxirane]-4,14,22-triene-6,21,26-trione belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. 27-hydroxy-15-(hydroxymethyl)-9-methyl-7,12,20,25,28-pentaoxaspiro[hexacyclo[21.4.3.1⁸,¹¹.0¹,²⁴.0⁹,¹⁸.0¹³,¹⁸]hentriacontane-10,2'-oxirane]-4,14,22-triene-6,21,26-trione is found in Paramyrothecium roridum. Based on a literature review very few articles have been published on 27-hydroxy-15-(hydroxymethyl)-9-methyl-7,12,20,25,28-pentaoxaspiro[hexacyclo[21.4.3.1⁸,¹¹.0¹,²⁴.0⁹,¹⁸.0¹³,¹⁸]Hentriacontane-10,2'-oxirane]-4,14,22-triene-6,21,26-trione. |
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Structure | CC12C3CC(OC4C=C(CO)CCC14COC(=O)C=C1CCOC4(CCC=CC(=O)O3)C(O)C(=O)OC14)C21CO1 InChI=1S/C29H34O11/c1-26-18-12-20(29(26)15-37-29)38-19-10-16(13-30)5-8-27(19,26)14-35-22(32)11-17-6-9-36-28(7-3-2-4-21(31)39-18)23(33)25(34)40-24(17)28/h2,4,10-11,18-20,23-24,30,33H,3,5-9,12-15H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H34O11 |
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Average Mass | 558.5800 Da |
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Monoisotopic Mass | 558.21011 Da |
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IUPAC Name | 27-hydroxy-15-(hydroxymethyl)-9-methyl-7,12,20,25,28-pentaoxaspiro[hexacyclo[21.4.3.1^{8,11}.0^{1,24}.0^{9,18}.0^{13,18}]hentriacontane-10,2'-oxirane]-4,14,22-triene-6,21,26-trione |
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Traditional Name | 27-hydroxy-15-(hydroxymethyl)-9-methyl-7,12,20,25,28-pentaoxaspiro[hexacyclo[21.4.3.1^{8,11}.0^{1,24}.0^{9,18}.0^{13,18}]hentriacontane-10,2'-oxirane]-4,14,22-triene-6,21,26-trione |
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CAS Registry Number | Not Available |
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SMILES | CC12C3CC(OC4C=C(CO)CCC14COC(=O)C=C1CCOC4(CCC=CC(=O)O3)C(O)C(=O)OC14)C21CO1 |
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InChI Identifier | InChI=1S/C29H34O11/c1-26-18-12-20(29(26)15-37-29)38-19-10-16(13-30)5-8-27(19,26)14-35-22(32)11-17-6-9-36-28(7-3-2-4-21(31)39-18)23(33)25(34)40-24(17)28/h2,4,10-11,18-20,23-24,30,33H,3,5-9,12-15H2,1H3 |
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InChI Key | WZFQVHLHDOHYPH-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Trichothecenes |
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Alternative Parents | |
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Substituents | - Trichothecene skeleton
- Macrolide
- Tricarboxylic acid or derivatives
- Furopyran
- Oxepane
- Pyran
- Oxane
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Furan
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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